3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide

C28H27N3O4S — CID 3437093

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide (PubChem CID 3437093) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
• PubChem CID: 3437093
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide
• SMILES: CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc5C4)c(=O)c3c2)cc1
• InChI: InChI=1S/C28H27N3O4S/c1-3-19-8-10-22(11-9-19)30(2)36(34,35)23-12-13-26-24(16-23)27(32)25(17-29-26)28(33)31-15-14-20-6-4-5-7-21(20)18-31/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,29,32)
• InChIKey: VZYJZIPTIAZUFF-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 90.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?

The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide (CID 3437093) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide.

What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?

The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide is CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCc5ccccc5C4)c(=O)c3c2)cc1.

What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?

The InChIKey is VZYJZIPTIAZUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-3-19-8-10-22(11-9-19)30(2)36(34,35)23-12-13-26-24(16-23)27(32)25(17-29-26)28(33)31-15-14-20-6-4-5-7-21(20)18-31/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,29,32).

What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide?

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide has a molecular weight of 501.61 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-ethylphenyl)-N-methyl-4-oxo-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 3437093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).